4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid

C16H20F3NO4S — CID 69283839

IUPAC4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCN(CC1CCC(C(=O)O)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO4S/c1-20(10-11-2-4-12(5-3-11)15(21)22)25(23,24)14-8-6-13(7-9-14)16(17,18)19/h6-9,11-12H,2-5,10H2,1H3,(H,21,22)
InChIKeyCQBJLSGSICJHCD-UHFFFAOYSA-N
MW379.40 g/mol
LogP3.22
Rot. Bonds5

About 4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid

4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 69283839) has the molecular formula C16H20F3NO4S and a molecular weight of 379.40 g/mol. Its IUPAC name is 4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID69283839
Molecular FormulaC16H20F3NO4S
Molecular Weight379.40 g/mol
Exact Mass379.11
IUPAC Name4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCN(CC1CCC(C(=O)O)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO4S/c1-20(10-11-2-4-12(5-3-11)15(21)22)25(23,24)14-8-6-13(7-9-14)16(17,18)19/h6-9,11-12H,2-5,10H2,1H3,(H,21,22)
InChIKeyCQBJLSGSICJHCD-UHFFFAOYSA-N
XLogP3.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid (CID 69283839) is 4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid is CN(CC1CCC(C(=O)O)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is CQBJLSGSICJHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO4S/c1-20(10-11-2-4-12(5-3-11)15(21)22)25(23,24)14-8-6-13(7-9-14)16(17,18)19/h6-9,11-12H,2-5,10H2,1H3,(H,21,22).
What are the key properties of 4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 379.40 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69283839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).